Magnesium in PDB 6qxa: Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)

The structure of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc), PDB code: 6qxa was solved by K.Vidilaseris, A.Goldman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.48 / 3.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.101, 141.594, 251.980, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 28.4

The structure of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) also contains other interesting chemical elements:

Potassium	(K)	3 atoms
Sodium	(Na)	3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20;

Binding sites:

The binding sites of Magnesium atom in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) (pdb code 6qxa). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 20 binding sites of Magnesium where determined in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc), PDB code: 6qxa:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:68.9 occ:1.00 OD2 A:ASP206 1.9 80.7 1.0 O5 A:2PN806 2.0 89.7 1.0 OD1 A:ASP202 2.7 86.7 1.0 CG A:ASP206 2.8 88.0 1.0 OD1 A:ASP206 3.0 82.0 1.0 MG A:MG803 3.2 64.2 1.0 OD2 A:ASP202 3.4 80.0 1.0 CG A:ASP202 3.4 81.9 1.0 P2 A:2PN806 3.5 90.4 1.0 OE2 A:GLU217 3.7 0.3 1.0 O6 A:2PN806 3.9 88.0 1.0 OD2 A:ASP688 4.1 90.6 1.0 O4 A:2PN806 4.2 95.1 1.0 CB A:ASP206 4.2 87.2 1.0 OD2 A:ASP692 4.5 70.4 1.0 N1 A:2PN806 4.6 87.2 1.0 NZ A:LYS210 4.7 91.3 1.0 O2 A:2PN806 4.7 81.4 1.0 CD A:GLU217 4.8 0.9 1.0 O3 A:2PN806 4.9 91.6 1.0 CB A:ASP202 4.9 74.2 1.0 OD2 A:ASP228 4.9 99.0 1.0 MG A:MG802 4.9 78.4 1.0 MG A:MG804 5.0 79.4 1.0

Magnesium binding site 2 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:78.4 occ:1.00 OD1 A:ASP465 2.5 94.1 1.0 O6 A:2PN806 2.7 88.0 1.0 OD2 A:ASP218 2.8 0.4 1.0 O4 A:2PN806 3.2 95.1 1.0 CG A:ASP465 3.3 90.4 1.0 P2 A:2PN806 3.4 90.4 1.0 OD2 A:ASP465 3.5 82.6 1.0 CG A:ASP218 3.7 1.0 1.0 MG A:MG804 3.7 79.4 1.0 OD2 A:ASP228 3.8 99.0 1.0 OD1 A:ASP218 3.8 0.0 1.0 O5 A:2PN806 4.1 89.7 1.0 OD2 A:ASP232 4.2 98.6 1.0 OE2 A:GLU217 4.3 0.3 1.0 O A:ASP465 4.4 89.8 1.0 CG A:ASP228 4.7 95.6 1.0 CB A:ASP465 4.7 90.3 1.0 CD A:GLU217 4.8 0.9 1.0 MG A:MG801 4.9 68.9 1.0 OD1 A:ASN229 4.9 93.7 1.0 N1 A:2PN806 4.9 87.2 1.0 OD1 A:ASP228 5.0 96.9 1.0

Magnesium binding site 3 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:64.2 occ:1.00 O2 A:2PN806 1.9 81.4 1.0 OD2 A:ASP202 2.2 80.0 1.0 OD1 A:ASP692 2.4 80.7 1.0 O5 A:2PN806 2.8 89.7 1.0 OD2 A:ASP692 2.9 70.4 1.0 P1 A:2PN806 2.9 0.1 1.0 CG A:ASP692 2.9 75.7 1.0 MG A:MG801 3.2 68.9 1.0 O3 A:2PN806 3.2 91.6 1.0 CG A:ASP202 3.2 81.9 1.0 N1 A:2PN806 3.5 87.2 1.0 OD1 A:ASP202 3.7 86.7 1.0 P2 A:2PN806 3.7 90.4 1.0 OD1 A:ASP688 3.7 83.8 1.0 OD2 A:ASP688 3.8 90.6 1.0 OD1 A:ASP660 3.9 88.6 1.0 OD2 A:ASP206 4.1 80.7 1.0 CG A:ASP688 4.1 83.4 1.0 O1 A:2PN806 4.2 0.0 1.0 NZ A:LYS199 4.2 73.0 1.0 O6 A:2PN806 4.3 88.0 1.0 CB A:ASP692 4.4 71.8 1.0 CB A:ASP202 4.5 74.2 1.0 CG A:ASP660 4.8 88.8 1.0 MG A:MG804 4.9 79.4 1.0 O A:ASP688 4.9 74.1 1.0 O4 A:2PN806 5.0 95.1 1.0

Magnesium binding site 4 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg804 b:79.4 occ:1.00 O6 A:2PN806 1.9 88.0 1.0 OD2 A:ASP232 2.1 98.6 1.0 O3 A:2PN806 2.6 91.6 1.0 CG A:ASP232 2.9 97.2 1.0 OD2 A:ASP465 2.9 82.6 1.0 OD1 A:ASP232 3.0 0.8 1.0 OD1 A:ASP228 3.0 96.9 1.0 P2 A:2PN806 3.3 90.4 1.0 MG A:MG802 3.7 78.4 1.0 P1 A:2PN806 3.7 0.1 1.0 OD2 A:ASP228 3.8 99.0 1.0 N1 A:2PN806 3.8 87.2 1.0 CG A:ASP228 3.8 95.6 1.0 CG A:ASP465 3.9 90.4 1.0 O5 A:2PN806 3.9 89.7 1.0 OD2 A:ASP202 4.1 80.0 1.0 CB A:ASP232 4.3 82.8 1.0 OD1 A:ASP465 4.3 94.1 1.0 O4 A:2PN806 4.4 95.1 1.0 O A:ASP228 4.6 83.2 1.0 CG A:ASP202 4.6 81.9 1.0 O1 A:2PN806 4.6 0.0 1.0 O2 A:2PN806 4.8 81.4 1.0 MG A:MG803 4.9 64.2 1.0 OD2 A:ASP236 4.9 0.3 1.0 MG A:MG801 5.0 68.9 1.0

Magnesium binding site 5 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg805 b:71.4 occ:1.00 OD2 A:ASP660 2.1 87.8 1.0 OD1 A:ASN492 2.3 86.7 1.0 N1 A:2PN806 2.5 87.2 1.0 ND2 A:ASN492 2.6 81.4 1.0 CG A:ASN492 2.8 83.1 1.0 CG A:ASP660 3.1 88.8 1.0 O1 A:2PN806 3.2 0.0 1.0 P1 A:2PN806 3.4 0.1 1.0 OD2 A:ASP488 3.6 92.2 1.0 OD1 A:ASP660 3.7 88.6 1.0 OD1 A:ASP488 3.8 85.4 1.0 P2 A:2PN806 3.9 90.4 1.0 O2 A:2PN806 3.9 81.4 1.0 CG A:ASP488 4.0 88.3 1.0 O4 A:2PN806 4.0 95.1 1.0 K A:K808 4.2 0.8 1.0 CB A:ASP660 4.3 84.1 1.0 CB A:ASN492 4.3 76.3 1.0 O A:HOH901 4.3 87.3 1.0 O A:ASP488 4.5 92.0 1.0 O3 A:2PN806 4.7 91.6 1.0 NZ A:LYS695 4.7 76.1 1.0 O5 A:2PN806 4.8 89.7 1.0 O6 A:2PN806 5.0 88.0 1.0 CA A:ASN492 5.0 86.4 1.0

Magnesium binding site 6 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg801 b:84.9 occ:1.00 O2 B:2PN806 1.9 0.1 1.0 OD2 B:ASP202 2.1 95.7 1.0 OD1 B:ASP692 2.2 96.9 1.0 O5 B:2PN806 2.5 86.1 1.0 OD2 B:ASP692 2.8 98.4 1.0 CG B:ASP692 2.8 95.3 1.0 MG B:MG805 3.0 81.4 1.0 P1 B:2PN806 3.0 0.8 1.0 CG B:ASP202 3.2 95.8 1.0 P2 B:2PN806 3.4 93.3 1.0 O1 B:2PN806 3.4 0.9 1.0 OD1 B:ASP688 3.5 89.6 1.0 N1 B:2PN806 3.6 98.3 1.0 O4 B:2PN806 3.7 0.7 1.0 NZ B:LYS199 3.7 87.8 1.0 OD2 B:ASP688 3.7 89.0 1.0 OD1 B:ASP202 3.8 96.3 1.0 CG B:ASP688 4.0 86.1 1.0 OD1 B:ASP660 4.2 88.0 1.0 CB B:ASP692 4.3 81.8 1.0 O3 B:2PN806 4.3 0.3 1.0 CB B:ASP202 4.4 91.2 1.0 OD2 B:ASP206 4.4 84.5 1.0 O6 B:2PN806 4.7 0.7 1.0 O B:ASP688 4.8 85.2 1.0 CA B:ASP692 4.9 81.1 1.0

Magnesium binding site 7 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:71.8 occ:1.00 OD1 B:ASP465 2.3 93.2 1.0 OD2 B:ASP218 2.8 0.6 1.0 O6 B:2PN806 2.8 0.7 1.0 MG B:MG803 2.8 78.8 1.0 CG B:ASP465 3.1 0.4 1.0 OD2 B:ASP465 3.3 98.7 1.0 O4 B:2PN806 3.4 0.7 1.0 OD2 B:ASP228 3.6 0.6 1.0 P2 B:2PN806 3.6 93.3 1.0 CG B:ASP218 3.7 0.6 1.0 OD2 B:ASP232 3.8 94.5 1.0 OD1 B:ASP218 3.9 0.5 1.0 O B:ASP465 4.1 0.4 1.0 OD1 B:ASN229 4.3 0.6 1.0 N1 B:2PN806 4.3 98.3 1.0 CB B:ASP465 4.5 0.6 1.0 OE2 B:GLU217 4.6 0.6 1.0 C B:ASP465 4.7 0.0 1.0 CG B:ASP228 4.7 0.3 1.0 CA B:ASP465 4.9 0.8 1.0 CG B:ASP232 4.9 0.7 1.0 O5 B:2PN806 5.0 86.1 1.0

Magnesium binding site 8 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg803 b:78.8 occ:1.00 OD2 B:ASP232 1.9 94.5 1.0 OD2 B:ASP465 1.9 98.7 1.0 O4 B:2PN806 2.3 0.7 1.0 CG B:ASP232 2.7 0.7 1.0 MG B:MG802 2.8 71.8 1.0 CG B:ASP465 2.9 0.4 1.0 OD1 B:ASP232 2.9 0.8 1.0 N1 B:2PN806 3.0 98.3 1.0 P2 B:2PN806 3.0 93.3 1.0 O1 B:2PN806 3.1 0.9 1.0 OD1 B:ASP465 3.3 93.2 1.0 O6 B:2PN806 3.4 0.7 1.0 P1 B:2PN806 3.7 0.8 1.0 OD2 B:ASP228 3.8 0.6 1.0 OD1 B:ASP228 4.0 0.5 1.0 CB B:ASP232 4.2 0.7 1.0 CB B:ASP465 4.2 0.6 1.0 CG B:ASP228 4.3 0.3 1.0 O5 B:2PN806 4.4 86.1 1.0 O3 B:2PN806 4.4 0.3 1.0 OD2 B:ASP202 4.7 95.7 1.0 MG B:MG804 4.8 85.6 1.0 O2 B:2PN806 4.9 0.1 1.0 O B:ASP228 4.9 0.1 1.0

Magnesium binding site 9 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg804 b:85.6 occ:1.00 N1 B:2PN806 2.4 98.3 1.0 O3 B:2PN806 2.8 0.3 1.0 OD2 B:ASP660 2.8 79.8 1.0 P1 B:2PN806 3.1 0.8 1.0 OD1 B:ASN492 3.1 0.2 1.0 OD2 B:ASP488 3.2 0.7 1.0 ND2 B:ASN492 3.2 0.3 1.0 CG B:ASN492 3.6 98.8 1.0 CG B:ASP660 3.6 83.1 1.0 O2 B:2PN806 3.7 0.1 1.0 OD1 B:ASP660 3.7 88.0 1.0 P2 B:2PN806 3.7 93.3 1.0 OD1 B:ASP488 3.8 91.8 1.0 CG B:ASP488 3.8 97.6 1.0 O6 B:2PN806 4.0 0.7 1.0 OD2 B:ASP465 4.1 98.7 1.0 O5 B:2PN806 4.3 86.1 1.0 O1 B:2PN806 4.4 0.9 1.0 CG B:ASP465 4.5 0.4 1.0 K B:K808 4.7 0.1 1.0 MG B:MG803 4.8 78.8 1.0 OD1 B:ASP465 4.8 93.2 1.0 O4 B:2PN806 4.9 0.7 1.0 CB B:ASP660 5.0 80.3 1.0

Magnesium binding site 10 out of 20 in the Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of Structure of Membrane Bound Pyrophosphatase From Thermotoga Maritima in Complex with Imidodiphosphate and N-[(2-Amino-6-Benzothiazolyl) Methyl]-1H-Indole-2-Carboxamide (Atc) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg805 b:81.4 occ:1.00 OD2 B:ASP206 1.9 84.5 1.0 O5 B:2PN806 1.9 86.1 1.0 OD1 B:ASP202 2.3 96.3 1.0 CG B:ASP206 2.8 93.7 1.0 OD2 B:ASP202 2.8 95.7 1.0 CG B:ASP202 2.9 95.8 1.0 P2 B:2PN806 3.0 93.3 1.0 MG B:MG801 3.0 84.9 1.0 OD1 B:ASP206 3.1 97.4 1.0 O4 B:2PN806 3.2 0.7 1.0 OD2 B:ASP688 3.6 89.0 1.0 O6 B:2PN806 3.7 0.7 1.0 OE2 B:GLU217 3.8 0.6 1.0 OD2 B:ASP692 4.0 98.4 1.0 CB B:ASP206 4.1 89.7 1.0 CB B:ASP202 4.4 91.2 1.0 N1 B:2PN806 4.4 98.3 1.0 NZ B:LYS663 4.5 80.0 1.0 CG B:ASP688 4.5 86.1 1.0 O2 B:2PN806 4.5 0.1 1.0 O B:ASP202 4.6 90.7 1.0 OD1 B:ASP692 4.8 96.9 1.0 CG B:ASP692 4.8 95.3 1.0 OD1 B:ASP688 4.8 89.6 1.0 NZ B:LYS210 4.9 94.9 1.0 CD B:GLU217 4.9 0.1 1.0 CA B:ASP202 5.0 85.0 1.0 P1 B:2PN806 5.0 0.8 1.0

K.Vidilaseris, A.Kiriazis, A.Turku, A.Khattab, N.G.Johansson, T.O.Leino, P.S.Kiuru, G.Boije Af Gennas, S.Meri, J.Yli-Kauhaluoma, H.Xhaard, A.Goldman. Asymmetry in Catalysis Bythermotoga Maritimamembrane-Bound Pyrophosphatase Demonstrated By A Nonphosphorus Allosteric Inhibitor. Sci Adv V. 5 V7574 2019.
ISSN: ESSN 2375-2548
PubMed: 31131322
DOI: 10.1126/SCIADV.AAV7574